{ListeTraductions,#GET{ListeTraductions},#ARRAY{#LANG,#URL_ARTICLE}} {ListeTraductions,#GET{ListeTraductions},#ARRAY{#LANG,#URL_ARTICLE}}
 

Ab initio modeling of condensed matter : A Practical Introduction

Accès rapides

Accès rapides

Prochain Séminaire de la FIP :
Accéder au programme

Retrouvez toutes les informations pour vos stages :
Stages L3
Stages M1 ICFP

Actualités : Séminaire de Recherche ICFP
du 14 au 18 novembre 2022 :

Retrouvez le programme complet

Contact - Secrétariat de l’enseignement :
Tél : 01 44 32 35 60
enseignement@phys.ens.fr

r>

Faculty : Jacek GONIAKOWSKI
Tutor :
Condensed Matter Physics : Option
Macroscopic Physics and Complexity : Option
Quantum Physics : Option
Theoretical Physics : Option
ECTS credits : 3
Language of instruction : English
Web site :

Description

Advances of theory and an increase of computational performances have contributed to a considerable democratization of ab initio modeling ; several academic and commercial codes are available, their usage increases exponentially, and researchers become more and more aware of advantages of computational modeling. On the one hand, ab initio methods have become an essential tool for analysis and interpretation of experimental data. On the other hand, their predictive capacities make them an actual “computer experiment”, able to identify microscopic mechanisms underlying studied properties and phenomena.

The proposed option is divided into three equal parts : lectures, practical exercises, and mini-projects. The lectures give a general overview of ab initio approaches, a short summary of the underlying approximations, and an illustration of their strengths and weaknesses for different types of applications. The practical exercises employ one of the most popular research ab initio software packages to construct computational models and to produce valid and well converged results. They prepare for the personal mini-projects, to be completed during the last three classes.

The option is open to all ; no background in programming is required.

Contents

  1. Introduction : atomistic simulations in condensed matter ;
  2. Ab initio methods : Hartree-Fock (HF) approximation and density functional theory (DFT) ;
  3. Typical “physicist” implementation : periodic boundary conditions, plane waves, pseudo-potentials ;
  4. Principal DFT exchange and correlations functionals (LDA, GGA, hybrid), extensions beyond the standard DFT (DFT-D2, DFT+U, GW, TD-DFT) ;
  5. Ground state of a simple crystal : metal, semi-conductor, insulator :
    a- atomic structure : lattice and atomic relaxation, structural optimization, etc. ;
    b- electronic structure : electron density, bands, density of states, charges, etc. ;
  6. Supercell technique : defective bulk crystal, surface, cluster, atom ;
  7. Ab initio molecular dynamics and thermodynamics.

Accès rapides

Prochain Séminaire de la FIP :
Accéder au programme

Retrouvez toutes les informations pour vos stages :
Stages L3
Stages M1 ICFP

Actualités : Séminaire de Recherche ICFP
du 14 au 18 novembre 2022 :

Retrouvez le programme complet

Contact - Secrétariat de l’enseignement :
Tél : 01 44 32 35 60
enseignement@phys.ens.fr

r>